ethyl 2-[2-oxidanylidene-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]ethanoate

Systemtic Name: ethyl 2-[2-oxidanylidene-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]ethanoate Openeye Name: ethyl 2-[2-oxo-3-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate CAS Name: 2-[2-oxo-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-oxo-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate Traditional Name: 2-[2-keto-3-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]thio]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid ethyl ester Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2=CC=CC=C2CCC(C1=O)SC3=NNC(=N3)C4=CC=NC=C4

Isomeric SMILES

CCOC(=O)CN1C2=CC=CC=C2CCC(C1=O)SC3=NNC(=N3)C4=CC=NC=C4

InChI

InChI=1S/C21H21N5O3S/c1-2-29-18(27)13-26-16-6-4-3-5-14(16)7-8-17(20(26)28)30-21-23-19(24-25-21)15-9-11-22-12-10-15/h3-6,9-12,17H,2,7-8,13H2,1H3,(H,23,24,25)